| Previous changeset 6:9a83f24376b0 (2018-09-03) Next changeset 8:80d78559a5a3 (2019-05-10) |
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Commit message:
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e |
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modified:
macros.xml subsearch.xml |
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added:
test-data/2_mol.dat test-data/CO.smarts |
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| diff -r 9a83f24376b0 -r ab2b9d87b067 macros.xml --- a/macros.xml Mon Sep 03 16:42:43 2018 -0400 +++ b/macros.xml Tue May 07 13:34:19 2019 -0400 |
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| @@ -1,9 +1,10 @@ <macros> - <token name="@VERSION@">2.4.1</token> + <token name="@VERSION@">2.4.2</token> <xml name="requirements"> <requirements> <requirement type="package" version="2.4.1">openbabel</requirement> + <requirement type="package" version="3">python</requirement> <yield /> </requirements> </xml> @@ -37,6 +38,3 @@ </citations> </xml> </macros> - - - |
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| diff -r 9a83f24376b0 -r ab2b9d87b067 subsearch.xml --- a/subsearch.xml Mon Sep 03 16:42:43 2018 -0400 +++ b/subsearch.xml Tue May 07 13:34:19 2019 -0400 |
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| @@ -19,10 +19,10 @@ ]]> </command> <inputs> - <param name="query" type='data' format="tabular,smi,sdf,inchi,txt" label="query"/> - <param name="fastsearch" type='data' format="obfs" label="OpenBabel Fastsearch Index" help="The OpenBabel fastsearch index can be created with the convert tool."/> - <param name="max_candidates" type="integer" value="4000" label="The maximum number of candidates"/> - <param name='oformat' type='select' format='text' label="Output format."> + <param name="query" type='data' format="tabular,smi,sdf,inchi,txt" label="Query"/> + <param name="fastsearch" type='data' format="obfs" label="OpenBabel Fastsearch Index" help="The OpenBabel fastsearch index can be created with the compound conversion tool."/> + <param name="max_candidates" type="integer" value="4000" label="Maximum number of candidates"/> + <param name='oformat' type='select' format='text' label="Output format"> <option value='smi'>SMILES</option> <option value='inchi'>InChI</option> <option value='sdf'>SD-Files</option> @@ -44,7 +44,7 @@ <test> <param name="query" ftype="sdf" value="CID_2244.sdf"/> <param name="fastsearch" value="ob_convert_on_CID2244_obfs.txt" ftype="obfs" > - <composite_data value='molecule.sdf' ftype="sdf"/> + <composite_data value='molecule.sdf' /> <composite_data value='molecule.fs'/> </param> <param name="oformat" value="names" /> |
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| diff -r 9a83f24376b0 -r ab2b9d87b067 test-data/2_mol.dat --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/2_mol.dat Tue May 07 13:34:19 2019 -0400 |
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| @@ -0,0 +1,2 @@ +CC(=O)OC1=CC=CC=C1C(=O)[O-] +CC(=O)OC1=CC=CC=C1C(=O)[O-] |
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| diff -r 9a83f24376b0 -r ab2b9d87b067 test-data/CO.smarts --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CO.smarts Tue May 07 13:34:19 2019 -0400 |
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| @@ -0,0 +1,1 @@ +CO |